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Postdoctoral Research Associate - Molecular Dynamics

Date: Jan 12, 2021

Location: Oak Ridge, TN, US, 37831

Company: Oak Ridge National Laboratory

Requisition Id 4521 


The National Center for Computational Sciences (NCCS) provides state-of-the-art computational and data science infrastructure for technical and scientific professionals to accelerate scientific discovery and engineering advances across a broad range of disciplines. As an important part of the broader High-Performance Computing (HPC) infrastructure, the division also hosts the Oak Ridge Leadership Computing Facility (OLCF), a Department of Energy Office of Science User Facility.  The OLCF has the charge to develop and apply transformational computational science capabilities in support of dramatic advances in our understanding of the physical world and using that knowledge to address the most pressing national and international concerns. It delivers leadership-class computing for science and engineering; focuses on grand-challenge science and engineering applications; procures largest-scale computer systems (beyond typical vendor design points) and develops high-end operational and application software; and educates and trains the next generation of computational scientists.

A postdoctoral associate position is available immediately for candidates interested in and capable of performing leading-edge computational science research and development with a focus on scalable, particle-based simulation methods for soft and biological materials.  Areas of specific interest include development and optimization of Monte Carlo and Molecular Dynamics simulation codes on GPUs, and computational study of phase transitions and self-assembly phenomena in many-particle systems.  This position will reside in the Advanced Computing for Chemistry and Materials Science Group within the Science Engagement section of NCCS.  Members of this group partner with NCCS users in the areas of chemistry and materials science to  enable, promote and optimize the use of, and to maximize the benefits of using the world class facilities provided by NCCS. 

The successful candidate will be mentored and teamed with a staff member in the Scientific Computing Group in the OLCF, and will collaborate with leading computer and computational scientists at ORNL in the development and application of new computational techniques specifically targeted at the key DOE Office of Science and other missions. The appointment will be for one year, with the possibility of renewal for a second year, depending on performance and the availability of funding. 



Major Duties/Responsibilities: 

 Work closely with ORNL researchers in using the resources of the OLCF effectively and efficiently, including: 

  • Developing and porting of scalable science applications and algorithms for OLCF and other leadership computers. 
  • Debugging and tuning applications for high performance. 
  • Developing performance models of existing scalable applications for future architectures through the use of proxy or mini-applications. 
  • Applying large-scale computational methodologies to meet scientific objectives. 

Conduct research and report results in journal publications, conference papers and technical manuals. 



Basic Qualifications: 

  •  Ph.D. in physics, chemistry, materials science, biology, computer science, applied mathematics, computational science or a related discipline, earned no more than five years prior to the date of the application.  



Preferred Qualifications: 

  • Excellent interpersonal skills, oral and written communication skills, organizational skills, and strong personal motivation. 
  • A strong computational science background in Computer Science, Applied Mathematics or related field. 
  • Deep understanding of application development techniques (programming models, algorithms, software) at scale (large processor counts).  
  • The ability to work in a dynamic, team environment. 
  • Experience with one or more prominent computational science software packages in the area of molecular dynamics is highly desirable. 
  • Familiarity with C/C++ and accelerator application programming models such as CUDA, HIP, SYCL, OpenMP, Kokkos or Raja, vectorization; MPI; and one-sided asynchronous programming models. 
  • Experience in heterogeneous computing, developing and debugging massively parallel algorithms and code performance profiling are a plus. 



Additional Information: 

 Applicants cannot have received their Ph.D. more than five years prior to the date of application and must complete all degree requirements before starting their appointment. The appointment length will be up to 24 months with the potential for extension. Initial appointments and extensions are subject to performance and availability of funding. 


ORNL Ethics and Conduct: 

 As a member of the ORNL scientific community, you will be expected to commit to ORNL's Research Code of Conduct. Our full code of conduct, and a statement by the Lab Director's office can be found here:


Benefits at ORNL:   

 UT-Battelle offers a quality benefits package, including a matching 401(k), contributory pension plan, paid vacation, and medical/dental plan options. Onsite amenities include a credit union, medical clinic, cafeteria, coffee stands, and fitness facilities.    



 UT-Battelle offers a generous relocation package to ease the transition process. Domestic and international relocation assistance is available for certain positions. If invited to interview, be sure to ask your Recruiter (Talent Acquisition Partner) for details. 


This position will remain open for a minimum of 5 days after which it will close when a qualified candidate is identified and/or hired.

We accept Word (.doc, .docx), Adobe (unsecured .pdf), Rich Text Format (.rtf), and HTML (.htm, .html) up to 5MB in size. Resumes from third party vendors will not be accepted; these resumes will be deleted and the candidates submitted will not be considered for employment.

If you have trouble applying for a position, please email

ORNL is an equal opportunity employer. All qualified applicants, including individuals with disabilities and protected veterans, are encouraged to apply.  UT-Battelle is an E-Verify employer.

Nearest Major Market: Knoxville